[molpro-user] relativistic corrections

[Kirk Peterson]

Luis,

only by carrying out Douglas-Kroll-Hess calculations, e.g.,  Delta_Rel = DK-CCSD(T)/cc-pVTZ-DK  -  CCSD(T)/cc-pVTZ.

regards,

Kirk

On Oct 28, 2010, at 1:43 PM, Luis Poveda wrote:

> Dear Molpro users,
> It is possible to compute relativistic corrections to the CCSD(T) wave function using Molpro?
> Thanks and Regards
> L.Poveda
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